#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507535
loop_
_publ_author_name
'Sun, Di'
'Yan, Zhi-Hao'
'Blatov, Vladislav A.'
'Wang, Lei'
'Sun, Dao-Feng'
_publ_section_title
;
 Syntheses, Topological Structures, and Photoluminescences of Six New
 Zn(II) Coordination Polymers Based on Mixed Tripodal Imidazole Ligand and
 Varied Polycarboxylates
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1277
_journal_paper_doi               10.1021/cg3017358
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C50 H32 N12 O16 Zn2, 2(H2O)'
_chemical_formula_sum            'C50 H36 N12 O18 Zn2'
_chemical_formula_weight         1223.65
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.9990(10)
_cell_angle_beta                 89.1120(10)
_cell_angle_gamma                83.6500(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7103(6)
_cell_length_b                   17.4489(13)
_cell_length_c                   18.0994(13)
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.26
_cell_volume                     2414.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+1.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                7143
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3017358_si_002.cif
_cod_data_source_block           p6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               4507535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.77655(4) 0.099064(16) 0.470295(15) 0.03222(9) Uani 1 1 d .
Zn2 Zn 0.10967(4) -0.297428(15) 0.014499(14) 0.02614(9) Uani 1 1 d .
C1 C 0.6736(4) 0.25376(14) 0.40160(15) 0.0366(6) Uani 1 1 d .
H1 H 0.7642 0.2464 0.3674 0.044 Uiso 1 1 calc R
C2 C 0.4995(4) 0.23617(15) 0.49277(15) 0.0391(6) Uani 1 1 d .
H2 H 0.4470 0.2134 0.5341 0.047 Uiso 1 1 calc R
C3 C 0.4473(4) 0.30604(15) 0.46024(15) 0.0400(6) Uani 1 1 d .
H3 H 0.3538 0.3402 0.4747 0.048 Uiso 1 1 calc R
C4 C 0.5467(3) 0.38128(13) 0.34788(13) 0.0277(5) Uani 1 1 d .
C5 C 0.4724(3) 0.45243(13) 0.36874(13) 0.0285(5) Uani 1 1 d .
H5 H 0.4345 0.4590 0.4172 0.034 Uiso 1 1 calc R
C6 C 0.4561(3) 0.51355(13) 0.31533(13) 0.0269(5) Uani 1 1 d .
C7 C 0.5148(3) 0.50587(14) 0.24362(13) 0.0303(5) Uani 1 1 d .
H7 H 0.5024 0.5476 0.2085 0.036 Uiso 1 1 calc R
C8 C 0.5927(3) 0.43440(14) 0.22539(13) 0.0327(6) Uani 1 1 d .
C9 C 0.6073(4) 0.37086(14) 0.27652(14) 0.0345(6) Uani 1 1 d .
H9 H 0.6565 0.3226 0.2632 0.041 Uiso 1 1 calc R
C10 C 0.7383(4) 0.36732(15) 0.12227(15) 0.0441(7) Uani 1 1 d .
H10 H 0.7673 0.3208 0.1499 0.053 Uiso 1 1 calc R
C11A C 0.6366(9) 0.4315(4) 0.0298(3) 0.0513(17) Uani 0.50 1 d P
H11A H 0.6054 0.4448 -0.0210 0.062 Uiso 0.50 1 d PR
C11B C 0.8023(8) 0.4551(3) 0.0464(3) 0.0401(13) Uani 0.50 1 d P
H11B H 0.8580 0.4807 0.0054 0.048 Uiso 0.50 1 d PR
C12A C 0.5548(9) 0.4623(4) 0.0885(3) 0.0531(18) Uani 0.50 1 d P
H12A H 0.4529 0.4993 0.0889 0.064 Uiso 0.50 1 d PR
C12B C 0.7349(8) 0.4885(3) 0.1064(3) 0.0427(14) Uani 0.50 1 d P
H12B H 0.7364 0.5413 0.1180 0.051 Uiso 0.50 1 d PR
C13 C 0.3948(4) 0.65784(15) 0.29840(16) 0.0421(7) Uani 1 1 d .
H13 H 0.4616 0.6664 0.2560 0.051 Uiso 1 1 calc R
C14 C 0.2979(4) 0.71143(16) 0.33496(18) 0.0471(7) Uani 1 1 d .
H14 H 0.2846 0.7644 0.3228 0.056 Uiso 1 1 calc R
C15 C 0.2703(3) 0.59985(16) 0.39331(15) 0.0371(6) Uani 1 1 d .
H15 H 0.2364 0.5621 0.4277 0.044 Uiso 1 1 calc R
C16 C 0.6020(3) 0.05100(14) 0.34050(13) 0.0291(5) Uani 1 1 d .
H16 H 0.5814 0.1021 0.3218 0.035 Uiso 1 1 calc R
C17 C 0.6811(4) -0.05025(15) 0.41130(15) 0.0390(6) Uani 1 1 d .
H17 H 0.7256 -0.0818 0.4517 0.047 Uiso 1 1 calc R
C18 C 0.6113(4) -0.07479(15) 0.35073(15) 0.0398(6) Uani 1 1 d .
H18 H 0.6002 -0.1257 0.3411 0.048 Uiso 1 1 calc R
C19 C 0.4830(3) -0.00536(14) 0.23388(12) 0.0248(5) Uani 1 1 d .
C20 C 0.4075(3) 0.06545(14) 0.20342(13) 0.0272(5) Uani 1 1 d .
H20 H 0.4035 0.1095 0.2298 0.033 Uiso 1 1 calc R
C21 C 0.3380(3) 0.06923(13) 0.13269(13) 0.0261(5) Uani 1 1 d .
C22 C 0.3377(3) 0.00430(14) 0.09326(13) 0.0288(5) Uani 1 1 d .
H22 H 0.2918 0.0074 0.0458 0.035 Uiso 1 1 calc R
C23 C 0.4085(3) -0.06557(14) 0.12715(13) 0.0282(5) Uani 1 1 d .
C24 C 0.4843(3) -0.07164(14) 0.19649(13) 0.0275(5) Uani 1 1 d .
H24 H 0.5346 -0.1190 0.2172 0.033 Uiso 1 1 calc R
C25 C 0.2554(3) -0.16246(14) 0.06909(13) 0.0297(5) Uani 1 1 d .
H25 H 0.1453 -0.1347 0.0696 0.036 Uiso 1 1 calc R
C26 C 0.5367(4) -0.19287(16) 0.08180(17) 0.0427(7) Uani 1 1 d .
H26 H 0.6538 -0.1912 0.0924 0.051 Uiso 1 1 calc R
C27 C 0.4643(4) -0.25165(16) 0.05503(16) 0.0413(7) Uani 1 1 d .
H27 H 0.5249 -0.2983 0.0432 0.050 Uiso 1 1 calc R
C28 C 0.3069(4) 0.21368(16) 0.12176(17) 0.0443(7) Uani 1 1 d .
H28 H 0.3962 0.2221 0.1532 0.053 Uiso 1 1 calc R
C29 C 0.1943(4) 0.26757(16) 0.08646(16) 0.0442(7) Uani 1 1 d .
H29 H 0.1918 0.3206 0.0902 0.053 Uiso 1 1 calc R
C30 C 0.1289(3) 0.15827(14) 0.05477(13) 0.0296(5) Uani 1 1 d .
H30 H 0.0755 0.1205 0.0327 0.036 Uiso 1 1 calc R
C31 C 0.7792(3) 0.14768(16) 0.16559(15) 0.0360(6) Uani 1 1 d .
C32 C 1.1192(3) 0.11076(14) 0.39325(15) 0.0339(6) Uani 1 1 d .
C33 C 1.1559(4) -0.06298(15) 0.38301(14) 0.0352(6) Uani 1 1 d .
C34 C 0.8834(3) -0.03522(15) 0.13638(13) 0.0307(5) Uani 1 1 d .
C35 C 0.8989(3) 0.08818(14) 0.21099(13) 0.0278(5) Uani 1 1 d .
C36 C 0.9675(3) 0.11762(14) 0.27213(14) 0.0297(5) Uani 1 1 d .
H36 H 0.9535 0.1708 0.2758 0.036 Uiso 1 1 calc R
C37 C 1.0561(3) 0.07151(14) 0.32800(13) 0.0273(5) Uani 1 1 d .
C38 C 1.0790(3) -0.00796(14) 0.32134(13) 0.0270(5) Uani 1 1 d .
C39 C 1.0210(3) -0.03762(14) 0.25841(13) 0.0286(5) Uani 1 1 d .
H39 H 1.0429 -0.0905 0.2537 0.034 Uiso 1 1 calc R
C40 C 0.9313(3) 0.00781(14) 0.20167(13) 0.0262(5) Uani 1 1 d .
C41 C 0.0823(4) -0.38069(14) 0.14083(14) 0.0343(6) Uani 1 1 d .
C42 C -0.1418(4) -0.27790(16) 0.24368(15) 0.0372(6) Uani 1 1 d .
C43 C -0.1749(4) -0.49629(18) 0.42775(15) 0.0427(7) Uani 1 1 d .
C44 C 0.0451(4) -0.60858(18) 0.31088(19) 0.0494(8) Uani 1 1 d .
C45 C 0.0103(3) -0.40915(14) 0.21443(14) 0.0317(6) Uani 1 1 d .
C46 C -0.0916(3) -0.36255(14) 0.26166(14) 0.0319(6) Uani 1 1 d .
C47 C -0.1476(3) -0.39535(15) 0.32838(14) 0.0337(6) Uani 1 1 d .
H47 H -0.2155 -0.3639 0.3596 0.040 Uiso 1 1 calc R
C48 C -0.1073(3) -0.47321(15) 0.35105(14) 0.0317(6) Uani 1 1 d .
C49 C -0.0093(3) -0.52119(15) 0.30206(14) 0.0333(6) Uani 1 1 d .
C50 C 0.0467(3) -0.48674(15) 0.23531(14) 0.0344(6) Uani 1 1 d .
H50 H 0.1123 -0.5178 0.2031 0.041 Uiso 1 1 calc R
N1 N 0.6421(3) 0.20344(12) 0.45581(12) 0.0325(5) Uani 1 1 d .
N2 N 0.5584(3) 0.31742(11) 0.40152(11) 0.0290(5) Uani 1 1 d .
N3 N 0.6555(4) 0.42618(13) 0.15166(12) 0.0474(7) Uani 1 1 d .
N4 N 0.7789(3) 0.37571(12) 0.05331(11) 0.0363(5) Uani 1 1 d .
N5 N 0.3767(3) 0.58768(11) 0.33527(11) 0.0292(5) Uani 1 1 d .
N6 N 0.2224(3) 0.67409(13) 0.39325(14) 0.0433(6) Uani 1 1 d .
H6 H 0.1535 0.6960 0.4253 0.052 Uiso 1 1 calc R
N7 N 0.6764(3) 0.02896(12) 0.40401(11) 0.0311(5) Uani 1 1 d .
N8 N 0.5594(2) -0.00958(11) 0.30587(11) 0.0262(4) Uani 1 1 d .
N9 N 0.2636(3) 0.14353(11) 0.10212(11) 0.0280(4) Uani 1 1 d .
N10 N 0.0829(3) 0.23288(12) 0.04388(11) 0.0312(5) Uani 1 1 d .
N11 N 0.4020(3) -0.13571(11) 0.09034(11) 0.0285(4) Uani 1 1 d .
N12 N 0.2872(3) -0.23265(11) 0.04764(11) 0.0285(4) Uani 1 1 d .
O1 O 1.0048(3) 0.13159(12) 0.44117(11) 0.0450(5) Uani 1 1 d .
O1W O 0.3626(3) 0.23257(14) 0.28954(13) 0.0653(6) Uani 1 1 d .
H1WA H 0.3240 0.2071 0.3269 0.078 Uiso 1 1 d R
H1WB H 0.2891 0.2727 0.2863 0.078 Uiso 1 1 d R
O2 O 1.2697(3) 0.12526(13) 0.39484(12) 0.0526(5) Uani 1 1 d .
O2W O -0.0441(3) 0.74209(14) 0.47567(15) 0.0707(7) Uani 1 1 d .
H2WA H -0.0746 0.7067 0.5062 0.085 Uiso 1 1 d R
H2WB H -0.0199 0.7803 0.4988 0.085 Uiso 1 1 d R
O3 O 1.1812(3) -0.03298(11) 0.44182(10) 0.0539(6) Uani 1 1 d .
O4A O 1.2174(16) -0.1258(8) 0.3695(7) 0.063(3) Uani 0.50 1 d PU
O4B O 1.1476(16) -0.1359(8) 0.3812(8) 0.056(3) Uani 0.50 1 d PU
O5 O 0.8950(2) -0.10657(10) 0.14244(10) 0.0392(4) Uani 1 1 d .
O6 O 0.8399(3) 0.00253(12) 0.07600(10) 0.0552(6) Uani 1 1 d .
O7 O 0.7299(3) 0.13334(12) 0.10040(11) 0.0478(5) Uani 1 1 d .
H7A H 0.7738 0.0903 0.0904 0.072 Uiso 1 1 calc R
O8 O 0.7263(3) 0.20766(12) 0.19229(13) 0.0569(6) Uani 1 1 d .
O9 O -0.0263(2) -0.34302(11) 0.09564(10) 0.0416(5) Uani 1 1 d .
O10 O 0.2381(3) -0.39600(13) 0.12737(11) 0.0520(6) Uani 1 1 d .
O11 O -0.0145(3) -0.24161(11) 0.21459(12) 0.0461(5) Uani 1 1 d .
H11 H -0.0550 -0.2005 0.1935 0.069 Uiso 1 1 calc R
O12 O -0.2851(3) -0.24639(13) 0.25579(16) 0.0691(7) Uani 1 1 d .
O13 O -0.2779(3) -0.45127(14) 0.45865(12) 0.0610(6) Uani 1 1 d .
O14 O -0.1220(3) -0.56293(15) 0.45819(13) 0.0730(8) Uani 1 1 d .
H14A H -0.0676 -0.5890 0.4277 0.110 Uiso 1 1 calc R
O15 O 0.0382(4) -0.64316(14) 0.37435(14) 0.0791(9) Uani 1 1 d .
O16 O 0.0937(5) -0.64131(14) 0.25673(16) 0.0965(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 105.12(10) 2_756 . y
O3 Zn1 N7 101.52(9) 2_756 . y
O1 Zn1 N7 116.36(8) . . y
O3 Zn1 N1 130.23(9) 2_756 . y
O1 Zn1 N1 96.43(9) . . y
N7 Zn1 N1 108.10(8) . . y
O9 Zn2 N12 114.12(8) . . y
O9 Zn2 N4 113.31(9) . 2_655 y
N12 Zn2 N4 110.05(9) . 2_655 y
O9 Zn2 N10 100.62(8) . 2 y
N12 Zn2 N10 111.53(8) . 2 y
N4 Zn2 N10 106.64(9) 2_655 2 y
N1 C1 N2 111.4(2) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 109.4(2) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C5 C4 C9 121.8(2) . . ?
C5 C4 N2 118.5(2) . . ?
C9 C4 N2 119.7(2) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 N5 118.7(2) . . ?
C5 C6 N5 119.0(2) . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 N3 118.5(2) . . ?
C9 C8 N3 119.8(2) . . ?
C4 C9 C8 118.2(2) . . ?
C4 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N4 C10 N3 117.2(2) . . ?
N4 C10 H10 121.4 . . ?
N3 C10 H10 121.4 . . ?
C14 C13 N5 106.9(3) . . ?
C14 C13 H13 126.5 . . ?
N5 C13 H13 126.5 . . ?
C13 C14 N6 107.2(2) . . ?
C13 C14 H14 126.4 . . ?
N6 C14 H14 126.4 . . ?
N6 C15 N5 108.0(2) . . ?
N6 C15 H15 126.0 . . ?
N5 C15 H15 126.0 . . ?
N7 C16 N8 111.3(2) . . ?
N7 C16 H16 124.4 . . ?
N8 C16 H16 124.4 . . ?
C18 C17 N7 109.2(2) . . ?
C18 C17 H17 125.4 . . ?
N7 C17 H17 125.4 . . ?
C17 C18 N8 106.3(2) . . ?
C17 C18 H18 126.8 . . ?
N8 C18 H18 126.8 . . ?
C24 C19 C20 121.3(2) . . ?
C24 C19 N8 119.5(2) . . ?
C20 C19 N8 119.2(2) . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 N9 120.8(2) . . ?
C20 C21 N9 117.4(2) . . ?
C21 C22 C23 117.4(2) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 122.7(2) . . ?
C24 C23 N11 117.6(2) . . ?
C22 C23 N11 119.7(2) . . ?
C19 C24 C23 118.0(2) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N12 C25 N11 111.2(2) . . ?
N12 C25 H25 124.4 . . ?
N11 C25 H25 124.4 . . ?
C27 C26 N11 105.7(2) . . ?
C27 C26 H26 127.1 . . ?
N11 C26 H26 127.1 . . ?
C26 C27 N12 110.0(2) . . ?
C26 C27 H27 125.0 . . ?
N12 C27 H27 125.0 . . ?
C29 C28 N9 106.1(2) . . ?
C29 C28 H28 126.9 . . ?
N9 C28 H28 126.9 . . ?
C28 C29 N10 110.0(2) . . ?
C28 C29 H29 125.0 . . ?
N10 C29 H29 125.0 . . ?
N10 C30 N9 111.2(2) . . ?
N10 C30 H30 124.4 . . ?
N9 C30 H30 124.4 . . ?
O8 C31 O7 120.7(2) . . ?
O8 C31 C35 118.9(2) . . ?
O7 C31 C35 120.4(2) . . ?
O2 C32 O1 123.6(3) . . ?
O2 C32 C37 119.8(2) . . ?
O1 C32 C37 116.4(2) . . ?
O4A C33 O3 123.8(7) . . ?
O4A C33 O4B 28.5(8) . . ?
O3 C33 O4B 121.8(7) . . ?
O4A C33 C38 119.4(7) . . ?
O3 C33 C38 115.2(2) . . ?
O4B C33 C38 120.2(7) . . ?
O5 C34 O6 121.6(2) . . ?
O5 C34 C40 119.1(2) . . ?
O6 C34 C40 119.2(2) . . ?
C36 C35 C40 119.0(2) . . ?
C36 C35 C31 113.2(2) . . ?
C40 C35 C31 127.5(2) . . ?
C37 C36 C35 123.2(2) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C32 117.9(2) . . ?
C38 C37 C32 124.1(2) . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 C33 119.0(2) . . ?
C37 C38 C33 121.5(2) . . ?
C38 C39 C40 123.4(2) . . ?
C38 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C35 116.8(2) . . ?
C39 C40 C34 115.4(2) . . ?
C35 C40 C34 127.8(2) . . ?
O10 C41 O9 124.2(2) . . ?
O10 C41 C45 119.1(2) . . ?
O9 C41 C45 116.8(2) . . ?
O12 C42 O11 123.4(3) . . ?
O12 C42 C46 122.9(3) . . ?
O11 C42 C46 113.7(2) . . ?
O13 C43 O14 121.5(3) . . ?
O13 C43 C48 119.4(3) . . ?
O14 C43 C48 119.1(3) . . ?
O16 C44 O15 122.7(3) . . ?
O16 C44 C49 118.3(3) . . ?
O15 C44 C49 119.0(3) . . ?
C50 C45 C46 118.4(2) . . ?
C50 C45 C41 117.2(2) . . ?
C46 C45 C41 124.4(2) . . ?
C47 C46 C45 118.9(2) . . ?
C47 C46 C42 118.3(2) . . ?
C45 C46 C42 122.8(2) . . ?
C46 C47 C48 123.2(2) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C49 118.0(2) . . ?
C47 C48 C43 114.5(2) . . ?
C49 C48 C43 127.4(2) . . ?
C50 C49 C48 117.7(2) . . ?
C50 C49 C44 113.2(2) . . ?
C48 C49 C44 129.1(2) . . ?
C45 C50 C49 123.7(2) . . ?
C45 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C1 N1 C2 105.9(2) . . ?
C1 N1 Zn1 123.13(18) . . ?
C2 N1 Zn1 130.80(17) . . ?
C1 N2 C3 106.4(2) . . ?
C1 N2 C4 126.5(2) . . ?
C3 N2 C4 126.9(2) . . ?
C10 N3 C8 130.2(2) . . ?
C10 N3 C12A 100.7(3) . . ?
C8 N3 C12A 120.9(3) . . ?
C10 N3 C12B 98.3(3) . . ?
C8 N3 C12B 123.3(3) . . ?
C12A N3 C12B 63.5(4) . . ?
C10 N4 C11B 100.8(3) . . ?
C10 N4 C11A 98.6(3) . . ?
C11B N4 C11A 60.2(4) . . ?
C10 N4 Zn2 129.70(18) . 2_655 ?
C11B N4 Zn2 124.0(3) . 2_655 ?
C11A N4 Zn2 121.8(3) . 2_655 ?
C15 N5 C13 108.2(2) . . ?
C15 N5 C6 125.3(2) . . ?
C13 N5 C6 126.5(2) . . ?
C15 N6 C14 109.7(2) . . ?
C15 N6 H6 125.2 . . ?
C14 N6 H6 125.2 . . ?
C16 N7 C17 106.2(2) . . ?
C16 N7 Zn1 124.79(17) . . ?
C17 N7 Zn1 128.84(16) . . ?
C16 N8 C18 107.0(2) . . ?
C16 N8 C19 125.1(2) . . ?
C18 N8 C19 127.8(2) . . ?
C30 N9 C28 107.1(2) . . ?
C30 N9 C21 127.1(2) . . ?
C28 N9 C21 125.5(2) . . ?
C30 N10 C29 105.6(2) . . ?
C30 N10 Zn2 133.84(17) . 2 ?
C29 N10 Zn2 120.50(17) . 2 ?
C25 N11 C26 107.4(2) . . ?
C25 N11 C23 125.0(2) . . ?
C26 N11 C23 126.9(2) . . ?
C25 N12 C27 105.7(2) . . ?
C25 N12 Zn2 125.79(17) . . ?
C27 N12 Zn2 128.52(17) . . ?
C32 O1 Zn1 134.20(17) . . ?
H1WA O1W H1WB 101.8 . . ?
H2WA O2W H2WB 110.0 . . ?
C33 O3 Zn1 118.37(18) . 2_756 ?
O4B O4A C33 85(3) . . ?
O4A O4B C33 67(2) . . ?
C31 O7 H7A 109.5 . . ?
C41 O9 Zn2 107.23(17) . . ?
C42 O11 H11 109.5 . . ?
C43 O14 H14A 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9087(18) 2_756 y
Zn1 O1 1.961(2) . y
Zn1 N7 1.993(2) . y
Zn1 N1 1.996(2) . y
Zn2 O9 1.9653(18) . y
Zn2 N12 1.994(2) . y
Zn2 N4 2.013(2) 2_655 y
Zn2 N10 2.025(2) 2 y
C1 N1 1.308(3) . ?
C1 N2 1.343(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.339(4) . ?
C2 N1 1.369(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C4 C9 1.384(3) . ?
C4 N2 1.422(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(3) . ?
C6 N5 1.436(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(3) . ?
C8 N3 1.424(3) . ?
C9 H9 0.9300 . ?
C10 N4 1.285(3) . ?
C10 N3 1.291(3) . ?
C10 H10 0.9300 . ?
C11A C12A 1.341(8) . ?
C11A C11B 1.427(9) . ?
C11A N4 1.433(6) . ?
C11A H11A 0.9601 . ?
C11B C12B 1.340(8) . ?
C11B N4 1.413(6) . ?
C11B H11B 0.9599 . ?
C12A N3 1.459(6) . ?
C12A C12B 1.555(9) . ?
C12A H12A 0.9600 . ?
C12B N3 1.496(6) . ?
C12B H12B 0.9600 . ?
C13 C14 1.337(4) . ?
C13 N5 1.373(3) . ?
C13 H13 0.9300 . ?
C14 N6 1.359(4) . ?
C14 H14 0.9300 . ?
C15 N6 1.307(3) . ?
C15 N5 1.337(3) . ?
C15 H15 0.9300 . ?
C16 N7 1.307(3) . ?
C16 N8 1.339(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.345(4) . ?
C17 N7 1.376(3) . ?
C17 H17 0.9300 . ?
C18 N8 1.376(3) . ?
C18 H18 0.9300 . ?
C19 C24 1.379(3) . ?
C19 C20 1.387(3) . ?
C19 N8 1.432(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(3) . ?
C21 N9 1.436(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 N11 1.440(3) . ?
C24 H24 0.9300 . ?
C25 N12 1.307(3) . ?
C25 N11 1.341(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.343(4) . ?
C26 N11 1.373(3) . ?
C26 H26 0.9300 . ?
C27 N12 1.375(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.341(4) . ?
C28 N9 1.375(3) . ?
C28 H28 0.9300 . ?
C29 N10 1.378(3) . ?
C29 H29 0.9300 . ?
C30 N10 1.313(3) . ?
C30 N9 1.348(3) . ?
C30 H30 0.9300 . ?
C31 O8 1.211(3) . ?
C31 O7 1.295(3) . ?
C31 C35 1.516(3) . ?
C32 O2 1.216(3) . ?
C32 O1 1.270(3) . ?
C32 C37 1.518(3) . ?
C33 O4A 1.186(15) . ?
C33 O3 1.246(3) . ?
C33 O4B 1.284(14) . ?
C33 C38 1.505(3) . ?
C34 O5 1.236(3) . ?
C34 O6 1.266(3) . ?
C34 C40 1.515(3) . ?
C35 C36 1.388(3) . ?
C35 C40 1.418(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.396(3) . ?
C39 H39 0.9300 . ?
C41 O10 1.226(3) . ?
C41 O9 1.275(3) . ?
C41 C45 1.508(3) . ?
C42 O12 1.202(3) . ?
C42 O11 1.310(3) . ?
C42 C46 1.499(4) . ?
C43 O13 1.212(4) . ?
C43 O14 1.278(4) . ?
C43 C48 1.519(4) . ?
C44 O16 1.203(4) . ?
C44 O15 1.263(4) . ?
C44 C49 1.534(4) . ?
C45 C50 1.379(4) . ?
C45 C46 1.394(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.394(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.414(4) . ?
C49 C50 1.396(4) . ?
C50 H50 0.9300 . ?
N4 Zn2 2.013(2) 2_655 ?
N6 H6 0.8600 . ?
N10 Zn2 2.025(2) 2 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8503 . ?
O3 Zn1 1.9087(18) 2_756 ?
O4A O4B 0.615(16) . ?
O7 H7A 0.8200 . ?
O11 H11 0.8200 . ?
O14 H14A 0.8200 . ?
